smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
O=C(Nc1ncccn1)c1sc2cccc(OC(F)F)c2c1Cl | 5,800 |
O=C(c1ccsn1)N1CC(c2ncc[nH]2)C1 | 5,801 |
Cc1ccc(C)c(NC(=O)CSc2nnc(CNc3ccc(F)cc3)o2)c1 | 5,802 |
O=S(=O)(Nc1ccc(F)c(C(F)(F)F)c1)c1ccc(Cl)c(-c2nnn[nH]2)c1 | 5,803 |
CC(C)(C)N1CC(C(=O)N2CCC(NC(=O)OCCCl)CC2)CC1=O | 5,804 |
O=C(Cc1nnc(-c2ccccc2)o1)N1CCOC2(CCOC2)C1 | 5,805 |
COc1ccc(CCN2C(=O)NC(C)(C3CCN(C(=O)CCn4ccc(C)n4)CC3)C2=O)cc1 | 5,806 |
CC1=C(C(=O)Nc2ccc(CC(=O)N3CCN(c4ccc(F)cc4)CC3)cc2)SCCO1 | 5,807 |
Cc1cccc(C(=O)N[C@H](CC(C)C)C(=O)O)n1 | 5,808 |
CC1CCCCN1C(=O)c1ccccc1-c1ccccc1C(=O)O | 5,809 |
Cn1cc(CCC(=O)NCCCN2CCOCC2)c(-c2ccc(F)cc2)n1 | 5,810 |
Cn1cnc([N+](=O)[O-])c1NC(C)(CO)CO | 5,811 |
COc1ccc(CCNC(=N)NCc2cnn(C)c2)cc1 | 5,812 |
COc1ccc(CNC(=O)CNc2ncnc3sc(C)c(C)c23)cc1 | 5,813 |
COc1cncc(C(C)(N)C(C)C)c1 | 5,814 |
CCC(C)CC(=O)N1CCN(C2CS(=O)(=O)CC2O)CC1 | 5,815 |
CC1(C)[C@@H](CN)[C@@H]1C1CCC(F)(F)CC1 | 5,816 |
C#CC(C)(C)NC(=O)c1ccc(F)c(C)c1 | 5,817 |
COc1ccc(CC(=O)NC2CCCN(C(=O)CC(C)C)C2)cc1 | 5,818 |
COc1ccc(C(=O)NC[C@@H]2CCCN(C)[C@H]2c2ccnn2C)nn1 | 5,819 |
CC1CCN(C(=O)NC2CCN(C(=O)c3ccccc3F)CC2)CC1 | 5,820 |
CC(C(=O)Nc1ccc2ncccc2c1)C(N)=S | 5,821 |
CC(C)(C)C(=O)Nc1nnc(COc2ccc(Br)cc2Br)s1 | 5,822 |
CCCOc1cccc(C(=O)N2CCC(c3nnc4ccccn34)CC2)c1 | 5,823 |
CCC1(C(=O)NCC2(CN)CC2)CCCC1 | 5,824 |
CCN(C(=O)CC1(N)CCCC1)C(C)(C)C(=O)O | 5,825 |
CCOC(=O)CCN(Cc1ccc(OC)cc1)C(=O)c1ccccc1Cl | 5,826 |
COc1ccccc1CCNC(=O)c1cnc(NCc2cccc(C)c2)cn1 | 5,827 |
CC(C)C(NC(=O)c1ccc(C(F)(F)F)cc1)c1nc(-c2ccc3c(c2)OCO3)no1 | 5,828 |
CCC1(CO)CCCN(c2ncc(Br)cn2)C1 | 5,829 |
CN(C)C(C(=O)Nc1ccc(C(F)(F)F)[nH]c1=O)c1cscn1 | 5,830 |
CNc1cc(C)nc(COC(C)C)n1 | 5,831 |
CC1c2cccn2CCN1CC(=O)NCc1cccnc1 | 5,832 |
COc1ccc(-c2nc(OC)cc(OC)n2)cc1 | 5,833 |
O=C(Oc1cccc(Cl)c1)N1CCCC1 | 5,834 |
CCOc1cccc(N2C(=O)C(O)=C(C(=O)c3ccc(OCC)cc3OCC)C2c2ccccn2)c1 | 5,835 |
COc1cc(C(=O)OC(C)C(=O)Nc2ccc(Cl)cn2)cc(NC(=O)c2cccs2)c1OC | 5,836 |
Cc1c(CN)ccnc1OC(F)(F)F | 5,837 |
CC(C)C(C(=O)N(C)CCN1CCOC(C)(C)C1)N1CCCS1(=O)=O | 5,838 |
CCC(C)C(C)C(=O)NC(CC(=O)O)c1cccc(Br)c1 | 5,839 |
C[C@@H](N)CCc1ccc(Br)cn1 | 5,840 |
Cc1cccc(C(C)C)c1NC(=O)CS(=O)(=O)c1ccccn1 | 5,841 |
COC(=O)c1nc(OC(F)(F)F)c(I)cc1C(F)F | 5,842 |
Cc1cccn2c(=O)c(/C=N/c3ccc(Cl)cc3)c(Sc3ccccc3)nc12 | 5,843 |
C=C(CC)CNC(C)c1ccncc1 | 5,844 |
Cc1c([N+](=O)[O-])ccc(=O)n1CC(=O)c1ccc(Cl)cc1 | 5,845 |
CC(C)c1nc(Br)cc(NCC(O)C2CC2)n1 | 5,846 |
O=C(OCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(-c2nnc(-c3ccccc3)o2)cc1 | 5,847 |
N#Cc1cc(Cl)ccc1Sc1ncccc1N | 5,848 |
CC(N)C1CCN(C(=O)Cc2csc(-c3cccs3)n2)CC1 | 5,849 |
CCN(C)CCNc1cc(F)ccc1[N+](=O)[O-] | 5,850 |
Cc1nc2ccnn2c(C)c1CCC(=O)N1CCCC(C2(C)N=N2)C1 | 5,851 |
CCNCC(=O)NCCCN1CCCCC1 | 5,852 |
CCN(CC)C[C@H]1O[C@H](Cc2cc(-c3ccc(F)cc3)on2)CC[C@@H]1O | 5,853 |
CC(C)(C)C1CCc2onc(C(=O)Nc3cccnc3)c2C1 | 5,854 |
CCN(CC)C(=O)CCc1ccc2oc(=O)[nH]c2c1 | 5,855 |
Nc1cnn(CCCCCO)n1 | 5,856 |
O=S(=O)(Cc1ncccn1)c1ccccc1F | 5,857 |
O=C1NCCN(C(=O)C2CCN(C(=O)C(F)(F)F)CC2)C1c1ccccc1Cl | 5,858 |
c1ccc(C(c2ccccc2)N2CCN(c3nccn4nc(-c5cccs5)cc34)CC2)cc1 | 5,859 |
CC[C@@H](N)Cc1ccccc1Cl | 5,860 |
CC1(O)CCCN(CC(=O)Nc2nccs2)C1 | 5,861 |
COC(=O)C(C)CNC(=O)c1coc(CN)c1 | 5,862 |
Cc1cccc(C(=O)N2CCCC2)c1NC(=O)NCc1cccc(C(F)(F)F)c1 | 5,863 |
CCCC1(O)CN(Cc2ccc(Cl)cc2Cl)C1 | 5,864 |
CC(Sc1nc2sc3c(c2c(=O)n1C)CCC3)C(=O)NC1(C#N)CCC1 | 5,865 |
CCCC1CCC(NC(=O)[C@H]2CCCCN2)CC1 | 5,866 |
OCc1ccc(-c2nccn2Cc2noc(-c3ccccc3)n2)o1 | 5,867 |
CCCCC(=O)Nc1cc(C)c(O)c(-c2nc3cc(Cl)ccc3o2)c1 | 5,868 |
Fc1cccc(Cl)c1COc1cccc(CN2CCC(F)(F)CC2)c1 | 5,869 |
CN1CCC([C@@H]2OCC[C@H]2C(=O)NCC2(C3(O)CCC3)CC2)CC1 | 5,870 |
COc1ccc2c(c1)OCC(NC(=O)c1cc3cn[nH]c3s1)C2 | 5,871 |
Oc1ccc(CNc2cnccc2Cl)nc1 | 5,872 |
CCOC(=O)c1ccc(N/C=C2/N=C(c3ccccc3)OC2=O)cc1 | 5,873 |
CCSC1=C(c2ccc(OC)cc2)C(=O)N(c2cccc(Cl)c2Cl)C1=O | 5,874 |
O=C([C@@H]1COCC[C@@H]1c1ccccc1)N1CC(O)(C(F)(F)F)C1 | 5,875 |
Cc1c(C(F)F)ncc(C(=O)O)c1Br | 5,876 |
Cc1ncc(C(F)F)c(O)c1CBr | 5,877 |
CC(C)(C)OC(=O)NCCC(=O)NCc1ccccc1NC(=O)CNC(=O)c1ccccc1 | 5,878 |
CSc1nnc(Sc2ccc(N)cc2I)s1 | 5,879 |
CCCc1c(CO)cnn1-c1ccc(Cl)cc1 | 5,880 |
O=S(=O)(Cl)c1ccnc(I)c1C(F)(F)F | 5,881 |
C[C@@H]1CCC(C(CN)C(F)F)CN1C(=O)OC(C)(C)C | 5,882 |
CCc1c(CC#N)cc(C)cc1[N+](=O)[O-] | 5,883 |
CCOC1CC(NC(=O)N2CCc3ccc(Cl)cc32)C12CCCO2 | 5,884 |
CN(Cc1ccc(N(C)C)cc1)C(=O)Nc1cccc2cnccc12 | 5,885 |
Cc1ccc(OCC(=O)Nc2cc(-c3cccc(Cl)c3)nn2-c2ccccc2)cc1C | 5,886 |
CCS(=O)CCNC(=O)c1ccc(F)cc1C | 5,887 |
CC(C)(C)c1cc(NC(=O)COC(=O)CC2CC3CCC2C3)n(-c2ccccc2)n1 | 5,888 |
COC(=O)c1ccc(NC(=O)CC2CCCN2)cc1C | 5,889 |
CCc1nccn1CC(=O)N1CCCC(C2=Nc3ccccc3S(=O)(=O)N2)C1 | 5,890 |
Cc1cc(OC(C)(C)C(=O)Nc2ccon2)ccc1Cl | 5,891 |
CCCOc1cccc(C2C(C(=O)c3ccc(OCC)cc3OCC)=C(O)C(=O)N2CCC)c1 | 5,892 |
O=C(NCCC1CCNC1)NCC1CCOC2(CCC2)C1 | 5,893 |
CN(Cc1nnsc1N)c1cccc(C#N)c1 | 5,894 |
COc1ccc(CC(=O)N/N=C(\C)c2ccc(C3CCCCC3)cc2)cc1 | 5,895 |
CCOC(=O)Cc1cc(CO)c(OC)cc1[N+](=O)[O-] | 5,896 |
O=C(c1cc(-c2ccncc2)[nH]n1)N1CCN(C2CCOC2)CC1 | 5,897 |
Cc1c([N+](=O)[O-])ccc(=O)n1CC(=O)Nc1ccc2c(c1)OCO2 | 5,898 |
CNC(Cc1cccnc1N)c1ccccc1Br | 5,899 |
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